ChemSpider 2D Image | (7,8-Dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid | C11H8O6

(7,8-Dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid

  • Molecular FormulaC11H8O6
  • Average mass236.178 Da
  • Monoisotopic mass236.032089 Da
  • ChemSpider ID4600466

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(7,8-Dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid [ACD/IUPAC Name]
(7,8-Dihydroxy-2-oxo-2H-chromen-4-yl)essigsäure [German] [ACD/IUPAC Name]
2H-1-Benzopyran-4-acetic acid, 7,8-dihydroxy-2-oxo- [ACD/Index Name]
Acide (7,8-dihydroxy-2-oxo-2H-chromén-4-yl)acétique [French] [ACD/IUPAC Name]
(7,8-Dihydroxy-2-oxo-2H-chromen-4-yl)-acetic acid
19040-72-3 [RN]
2-(7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid
2-(7,8-dihydroxy-2-oxochromen-4-yl)acetic acid
7,8-dihydroxycoumarin-4-acetic acid
AC1NUV4K
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 566.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 230.2±23.6 °C
    Index of Refraction: 1.679
    Molar Refractivity: 54.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.83
    ACD/LogD (pH 7.4): -2.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 82.7±3.0 dyne/cm
    Molar Volume: 144.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 8.03E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.326e+005
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0342e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.117E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -16.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1136
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2948  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7349
   Biowin6 (MITI Non-Linear Model):   0.7238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1178
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07E-006 Pa (8.03E-009 mm Hg)
  Log Koa (Koawin est  ): 16.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8 
       Octanol/air (Koa) model:  1.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1619 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.370 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.52
      Log Koc:  1.810 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+015  hours   (4.275E+013 days)
    Half-Life from Model Lake : 1.119E+016  hours   (4.664E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.41e-009       1.41         1000       
   Water     33.6            208          1000       
   Soil      66.4            416          1000       
   Sediment  0.0592          1.87e+003    0          
     Persistence Time: 391 hr

    Click to predict properties on the Chemicalize site


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